N-[(2-chlorophenyl)methyl]-N-methyl-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 408881
• Molecular Formular: C19H19ClN2O2
• Molecular Mass: 342.81936
• Monoisotopic Mass: 342.11350554
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1c(Cl)cccc1)C)cc2)C(C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)C(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C19H19ClN2O2/c1-12(2)18-21-16-10-13(8-9-17(16)24-18)19(23)22(3)11-14-6-4-5-7-15(14)20/h4-10,12H,11H2,1-3H3
• InChIKey: ABMYGVOJUPOXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-N-methyl-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-2-isopropyl-N-methyl-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(2-chlorobenzyl)-2-isopropyl-N-methyl-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.312961
• LogD (pH = 7.4): 4.3129625
• Log P: 4.3129625
• Molar Refractivity: 94.6544 cm^3
• Polarizability: 37.24273 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.28
• LOG S: -4.87
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3